CID 169502108

Lercanidipine metabolite m8

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₇

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OC(C)(C)CO)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H22N2O7/c1-11-15(18(24)28-5)17(13-7-6-8-14(9-13)22(26)27)16(12(2)21-11)19(25)29-20(3,4)10-23/h6-9,23H,10H2,1-5H3

InChIKey

RQBQHVADHZDPFG-UHFFFAOYSA-N

Compound name

3-O-(1-hydroxy-2-methylpropan-2-yl) 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 402.1427 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	403.149976	191.3
[M+Na]+	425.131918	197.1
[M-H]-	401.135424	196.1
[M+NH4]+	420.176523	199.5
[M+K]+	441.105858	191.3
[M+H-H2O]+	385.139960	187.3
[M+HCOO]-	447.140901	209.5
[M+CH3COO]-	461.156551	216.6
[M+Na-2H]-	423.117366	194.1
[M]+	402.14215142	195.3
[M]-	402.14324858	195.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.